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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Dec-202322-TS12_4Ph_proAz-Int-1_ScNC_2e6_bis-TS-3_fwSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-2271.90861438; Eh
thumbnail.jpeg28-Apr-202322_Int6-A_R_NiCuSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP6-31G(D,P) SDD GEN-5980.39003374; Eh
thumbnail.jpeg13-Jul-201822tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.56067756; Eh
thumbnail.jpeg19-Apr-201823Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1070.22231663; Eh
Login required1-Mar-202223-24-36Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 16 2018 11:12:50) gamma-onlyGeometry optimizationDFT--850.45150398; eV
thumbnail.jpeg25-Dec-202323-MECP_Az_4Ph_singlet-freqSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GENECP-2271.90631703; Eh
thumbnail.jpeg8-Nov-202423-TpF27Ag_C-pCF3Ph-CO2CH2CF3Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-5396.61077596; Eh
thumbnail.jpeg28-Apr-202323_TS67-A_R_NiCuSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP6-31G(D,P) SDD GEN-5980.38731796; Eh
thumbnail.jpeg19-Apr-201823pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1070.22291436; Eh
thumbnail.jpeg19-Apr-201824Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1229.29990246; Eh
thumbnail.jpeg14-Nov-202024-In-Int2Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G* LANL2DZ GENECP-613.609319868; Eh
thumbnail.jpeg14-Nov-202024-In-Int3Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G* LANL2DZ GENECP-613.619052439; Eh
thumbnail.jpeg14-Nov-202024-Int1Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-1179.30316221; Eh
thumbnail.jpeg14-Nov-202024-Int2Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-1179.30573929; Eh
thumbnail.jpeg14-Nov-202024-Int3Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-1179.30322281; Eh
thumbnail.jpeg25-Dec-202324-MECP_Az_4Ph_triplet-freqSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D,P) GENECP-2271.90634811; Eh
thumbnail.jpeg8-Nov-202424-TpF27Ag_C-Ph-CO2EtSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4761.87262562; Eh
thumbnail.jpeg14-Nov-202024-TS1_2Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRBP866-31G* SDD GENECP-1179.28834677; Eh
thumbnail.jpeg14-Nov-202024-TS1_3Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRBP866-31G* SDD GENECP-1179.28460928; Eh
thumbnail.jpeg14-Nov-202024-TS3_2Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRBP866-31G* SDD GENECP-1179.29900272; Eh